Green synthesis, DFT and molecular docking studies of 4-amino indane derived Schiff bases

Abstract

Imidazolium based ionic liquid catalysed an efficient synthesis of 4- Aminoindane derived Schiff bases under reflux condition. This strategy has many advantages, including short reaction times, great yields of pure Schiff base compounds, and a straightforward method for setting up experiments. Ionic liquid is reusable up to four times without losing its catalytic activity. The computational investigation of chemical reactivity and molecular docking of the synthesized compounds (3a-3e) were studied. Further, their antimicrobial activity against bacterial strains (Staphylococcus aureus 29213, Escherichia coli 25922, Pseudomonas aeruginosa 27853, Acinetobacter baumannii 1605, and Klebsiella pneumoniae 1705 using the MIC technique was evaluated. The greater and enhanced antibacterial activities were exhibited by compounds (3d &3e)) by presenting maximum MICs values which was further validated by the results of molecular docking studies with the Cyclin-dependent kinases receptor protein CDK6 (PDB ID:1XO2). A DFT study explored the structural, thermodynamic and molecular electrostatic potential parameters for the compounds. The present investigation displays that compounds could be potential drug candidate that constrains the growth of microbial strains.